mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-14 02:41:22 +01:00
c7920468d3
new file: n/netCDF-Fortran/netCDF-Fortran-4.4.4-intel-2017b.eb new file: n/netCDF-Fortran/netCDF-Fortran-4.4.5-intel-2017c.eb deleted: n/netCDF-Fortran/netCDF-Fortran-4.4.4-iomkl-2017b.eb
44 lines
1.5 KiB
Plaintext
44 lines
1.5 KiB
Plaintext
# IT4Innovations 2019
|
|
|
|
easyblock = 'ConfigureMake'
|
|
|
|
name = 'ABINIT'
|
|
version = '8.10.3'
|
|
|
|
homepage = 'http://www.abinit.org/'
|
|
description = """ABINIT is a package whose main program allows one to find the total energy, charge density and
|
|
electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional
|
|
Theory (DFT), using pseudopotentials and a planewave or wavelet basis."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2017c'}
|
|
|
|
source_urls = ['https://github.com/abinit/abinit/archive/']
|
|
sources = ['abinit-8.10.3.tar.gz']
|
|
|
|
configopts = '--with-mpi-prefix=$EBROOTIMPI/intel64 --with-dft-flavor="atompaw+bigdft+libxc+wannier90" '
|
|
configopts += '--with-netcdf-incs="-I$EBROOTNETCDF/include -I$EBROOTNETCDFMINFORTRAN/include" '
|
|
configopts += '--with-netcdf-libs="-L$EBROOTNETCDF/lib -lnetcdf -L$EBROOTNETCDFMINFORTRAN/lib -lnetcdff" '
|
|
configopts += 'CC=mpicc CXX=mpicxx FC=mpif90 --enable-mpi --enable-mpi-io --enable-64bit-flags --enable-optim="yes" --enable-gw-dpc="yes" --enable-memory-profiling="no" --enable-openmp="no" --enable-maintainer-checks="no" --enable-debug="no" '
|
|
|
|
dependencies = [
|
|
# ('libxc', '4.3.4'),
|
|
('netCDF', '4.6.2'),
|
|
('netCDF-Fortran', '4.4.5'),
|
|
]
|
|
|
|
sanity_check_paths = {
|
|
'files': [
|
|
'bin/%s' %
|
|
x for x in [
|
|
'abinit',
|
|
'aim',
|
|
'cut3d',
|
|
'conducti',
|
|
'mrgddb',
|
|
'mrgscr',
|
|
'optic']],
|
|
'dirs': ['lib/pkgconfig'],
|
|
}
|
|
|
|
moduleclass = 'chem'
|